USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0722 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0.792 (180deg=0.773) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.271 -8.058 4.221 1.00 0.00 N ATOM 2 CA GLY A 1 8.853 -7.631 4.240 1.00 0.00 C ATOM 3 C GLY A 1 8.053 -8.248 3.101 1.00 0.00 C ATOM 4 O GLY A 1 8.604 -8.935 2.238 1.00 0.00 O ATOM 0 H1 GLY A 1 10.475 -8.622 5.071 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.449 -8.633 3.373 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.886 -7.219 4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.403 -7.912 5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.801 -6.544 4.172 1.00 0.00 H new ATOM 10 N LEU A 2 6.737 -8.010 3.087 1.00 0.00 N ATOM 11 CA LEU A 2 5.816 -8.500 2.050 1.00 0.00 C ATOM 12 C LEU A 2 6.013 -7.753 0.708 1.00 0.00 C ATOM 13 O LEU A 2 6.404 -6.581 0.711 1.00 0.00 O ATOM 14 CB LEU A 2 4.353 -8.369 2.537 1.00 0.00 C ATOM 15 CG LEU A 2 3.837 -9.390 3.573 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.965 -10.835 3.089 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.510 -9.277 4.941 1.00 0.00 C ATOM 0 H LEU A 2 6.271 -7.461 3.809 1.00 0.00 H new ATOM 0 HA LEU A 2 6.040 -9.552 1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.231 -7.373 2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.704 -8.424 1.663 1.00 0.00 H new ATOM 0 HG LEU A 2 2.784 -9.133 3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.587 -11.511 3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.386 -10.965 2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.013 -11.061 2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.094 -10.027 5.614 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.582 -9.440 4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.334 -8.283 5.352 1.00 0.00 H new ATOM 29 N PRO A 3 5.719 -8.392 -0.443 1.00 0.00 N ATOM 30 CA PRO A 3 5.763 -7.755 -1.758 1.00 0.00 C ATOM 31 C PRO A 3 4.579 -6.800 -1.970 1.00 0.00 C ATOM 32 O PRO A 3 3.520 -6.940 -1.351 1.00 0.00 O ATOM 33 CB PRO A 3 5.757 -8.916 -2.760 1.00 0.00 C ATOM 34 CG PRO A 3 4.919 -9.975 -2.043 1.00 0.00 C ATOM 35 CD PRO A 3 5.305 -9.780 -0.576 1.00 0.00 C ATOM 0 HA PRO A 3 6.647 -7.128 -1.877 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.314 -8.626 -3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.765 -9.273 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.852 -9.823 -2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.154 -10.981 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.462 -9.999 0.080 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.113 -10.455 -0.294 1.00 0.00 H new ATOM 43 N ARG A 4 4.724 -5.856 -2.910 1.00 0.00 N ATOM 44 CA ARG A 4 3.732 -4.796 -3.192 1.00 0.00 C ATOM 45 C ARG A 4 2.327 -5.308 -3.548 1.00 0.00 C ATOM 46 O ARG A 4 1.338 -4.665 -3.201 1.00 0.00 O ATOM 47 CB ARG A 4 4.299 -3.789 -4.197 1.00 0.00 C ATOM 48 CG ARG A 4 4.379 -4.334 -5.620 1.00 0.00 C ATOM 49 CD ARG A 4 4.904 -3.250 -6.560 1.00 0.00 C ATOM 50 NE ARG A 4 4.313 -3.452 -7.886 1.00 0.00 N ATOM 51 CZ ARG A 4 4.655 -2.872 -9.023 1.00 0.00 C ATOM 52 NH1 ARG A 4 5.624 -2.004 -9.091 1.00 0.00 N ATOM 53 NH2 ARG A 4 4.018 -3.153 -10.123 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.547 -5.802 -3.510 1.00 0.00 H new ATOM 0 HA ARG A 4 3.561 -4.268 -2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.678 -2.894 -4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.295 -3.487 -3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.036 -5.204 -5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.394 -4.667 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.647 -2.262 -6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.991 -3.296 -6.620 1.00 0.00 H new ATOM 0 HE ARG A 4 3.545 -4.121 -7.937 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.144 -1.754 -8.250 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.862 -1.575 -9.985 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.250 -3.824 -10.110 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.287 -2.702 -10.997 1.00 0.00 H new ATOM 67 N LYS A 5 2.227 -6.499 -4.151 1.00 0.00 N ATOM 68 CA LYS A 5 0.951 -7.166 -4.485 1.00 0.00 C ATOM 69 C LYS A 5 0.177 -7.679 -3.260 1.00 0.00 C ATOM 70 O LYS A 5 -1.049 -7.771 -3.313 1.00 0.00 O ATOM 71 CB LYS A 5 1.196 -8.268 -5.535 1.00 0.00 C ATOM 72 CG LYS A 5 2.047 -9.448 -5.030 1.00 0.00 C ATOM 73 CD LYS A 5 2.291 -10.471 -6.147 1.00 0.00 C ATOM 74 CE LYS A 5 3.127 -11.645 -5.618 1.00 0.00 C ATOM 75 NZ LYS A 5 3.372 -12.660 -6.677 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.045 -7.042 -4.428 1.00 0.00 H new ATOM 0 HA LYS A 5 0.295 -6.411 -4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.233 -8.649 -5.876 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.688 -7.825 -6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.002 -9.078 -4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.543 -9.932 -4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.338 -10.837 -6.529 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.807 -9.994 -6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.080 -11.274 -5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.612 -12.111 -4.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.939 -13.439 -6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.463 -13.031 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.886 -12.220 -7.467 1.00 0.00 H new ATOM 89 N ILE A 6 0.867 -7.953 -2.147 1.00 0.00 N ATOM 90 CA ILE A 6 0.264 -8.305 -0.848 1.00 0.00 C ATOM 91 C ILE A 6 0.061 -7.046 0.007 1.00 0.00 C ATOM 92 O ILE A 6 -1.013 -6.869 0.584 1.00 0.00 O ATOM 93 CB ILE A 6 1.092 -9.404 -0.138 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.012 -10.713 -0.963 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.585 -9.633 1.299 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.855 -11.880 -0.435 1.00 0.00 C ATOM 0 H ILE A 6 1.887 -7.937 -2.120 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.726 -8.731 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 6 2.131 -9.082 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.030 -11.031 -1.007 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.322 -10.497 -1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.183 -10.409 1.776 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.672 -8.707 1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.459 -9.945 1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.726 -12.745 -1.085 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.906 -11.592 -0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.533 -12.134 0.575 1.00 0.00 H new ATOM 108 N LEU A 7 1.026 -6.117 0.021 1.00 0.00 N ATOM 109 CA LEU A 7 0.879 -4.819 0.699 1.00 0.00 C ATOM 110 C LEU A 7 -0.311 -4.003 0.164 1.00 0.00 C ATOM 111 O LEU A 7 -0.913 -3.249 0.920 1.00 0.00 O ATOM 112 CB LEU A 7 2.176 -4.001 0.569 1.00 0.00 C ATOM 113 CG LEU A 7 3.401 -4.571 1.307 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.616 -3.693 1.005 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.199 -4.602 2.824 1.00 0.00 C ATOM 0 H LEU A 7 1.929 -6.242 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 7 0.680 -5.031 1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.422 -3.910 -0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.987 -2.994 0.940 1.00 0.00 H new ATOM 0 HG LEU A 7 3.548 -5.594 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.489 -4.089 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.803 -3.688 -0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.423 -2.675 1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.089 -5.012 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.025 -3.590 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.339 -5.227 3.064 1.00 0.00 H new ATOM 127 N CYS A 8 -0.708 -4.200 -1.096 1.00 0.00 N ATOM 128 CA CYS A 8 -1.913 -3.609 -1.684 1.00 0.00 C ATOM 129 C CYS A 8 -3.202 -4.007 -0.938 1.00 0.00 C ATOM 130 O CYS A 8 -4.078 -3.167 -0.714 1.00 0.00 O ATOM 131 CB CYS A 8 -1.952 -4.019 -3.165 1.00 0.00 C ATOM 132 SG CYS A 8 -3.434 -3.542 -4.095 1.00 0.00 S ATOM 0 H CYS A 8 -0.190 -4.787 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.867 -2.524 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.083 -3.587 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.847 -5.102 -3.222 1.00 0.00 H new ATOM 137 N ALA A 9 -3.305 -5.260 -0.478 1.00 0.00 N ATOM 138 CA ALA A 9 -4.454 -5.718 0.301 1.00 0.00 C ATOM 139 C ALA A 9 -4.466 -5.060 1.691 1.00 0.00 C ATOM 140 O ALA A 9 -5.499 -4.559 2.134 1.00 0.00 O ATOM 141 CB ALA A 9 -4.414 -7.248 0.378 1.00 0.00 C ATOM 0 H ALA A 9 -2.598 -5.978 -0.636 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.383 -5.421 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.266 -7.606 0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.459 -7.664 -0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.489 -7.564 0.861 1.00 0.00 H new ATOM 147 N ILE A 10 -3.299 -4.979 2.341 1.00 0.00 N ATOM 148 CA ILE A 10 -3.120 -4.315 3.640 1.00 0.00 C ATOM 149 C ILE A 10 -3.483 -2.827 3.547 1.00 0.00 C ATOM 150 O ILE A 10 -4.274 -2.336 4.351 1.00 0.00 O ATOM 151 CB ILE A 10 -1.668 -4.499 4.146 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.207 -5.977 4.160 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.485 -3.856 5.532 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.012 -6.918 5.068 1.00 0.00 C ATOM 0 H ILE A 10 -2.436 -5.380 1.973 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.794 -4.780 4.359 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.027 -3.985 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.250 -6.361 3.141 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.162 -6.009 4.469 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.457 -3.998 5.866 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.702 -2.790 5.470 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.166 -4.324 6.243 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.603 -7.926 5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.950 -6.570 6.099 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.054 -6.927 4.750 1.00 0.00 H new ATOM 166 N ALA A 11 -2.957 -2.120 2.544 1.00 0.00 N ATOM 167 CA ALA A 11 -3.096 -0.674 2.378 1.00 0.00 C ATOM 168 C ALA A 11 -4.568 -0.229 2.309 1.00 0.00 C ATOM 169 O ALA A 11 -4.985 0.673 3.042 1.00 0.00 O ATOM 170 CB ALA A 11 -2.309 -0.278 1.120 1.00 0.00 C ATOM 0 H ALA A 11 -2.406 -2.553 1.803 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.691 -0.160 3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.390 0.798 0.964 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.261 -0.548 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.717 -0.802 0.256 1.00 0.00 H new ATOM 176 N LYS A 12 -5.377 -0.905 1.483 1.00 0.00 N ATOM 177 CA LYS A 12 -6.815 -0.626 1.316 1.00 0.00 C ATOM 178 C LYS A 12 -7.695 -1.157 2.458 1.00 0.00 C ATOM 179 O LYS A 12 -8.714 -0.533 2.758 1.00 0.00 O ATOM 180 CB LYS A 12 -7.283 -1.117 -0.068 1.00 0.00 C ATOM 181 CG LYS A 12 -6.526 -0.367 -1.178 1.00 0.00 C ATOM 182 CD LYS A 12 -7.081 -0.544 -2.597 1.00 0.00 C ATOM 183 CE LYS A 12 -7.108 -2.000 -3.077 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.295 -2.066 -4.552 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.048 -1.675 0.901 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.940 0.455 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.110 -2.189 -0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.356 -0.956 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.525 0.696 -0.938 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.487 -0.696 -1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.093 -0.141 -2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.478 0.045 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.177 -2.496 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.915 -2.537 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.209 -3.053 -4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.238 -1.704 -4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.569 -1.487 -5.020 1.00 0.00 H new ATOM 198 N LYS A 13 -7.298 -2.234 3.155 1.00 0.00 N ATOM 199 CA LYS A 13 -8.010 -2.750 4.350 1.00 0.00 C ATOM 200 C LYS A 13 -7.782 -1.894 5.604 1.00 0.00 C ATOM 201 O LYS A 13 -8.719 -1.692 6.377 1.00 0.00 O ATOM 202 CB LYS A 13 -7.637 -4.220 4.608 1.00 0.00 C ATOM 203 CG LYS A 13 -8.295 -5.159 3.580 1.00 0.00 C ATOM 204 CD LYS A 13 -7.831 -6.619 3.709 1.00 0.00 C ATOM 205 CE LYS A 13 -8.269 -7.252 5.036 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.895 -8.689 5.108 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.471 -2.778 2.909 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.076 -2.689 4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.554 -4.334 4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.948 -4.504 5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.378 -5.117 3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.071 -4.801 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.234 -7.201 2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.745 -6.661 3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.810 -6.714 5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.348 -7.150 5.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.207 -9.084 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.354 -9.206 4.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.863 -8.784 5.025 1.00 0.00 H new ATOM 220 N LYS A 14 -6.570 -1.355 5.792 1.00 0.00 N ATOM 221 CA LYS A 14 -6.219 -0.413 6.880 1.00 0.00 C ATOM 222 C LYS A 14 -6.590 1.045 6.560 1.00 0.00 C ATOM 223 O LYS A 14 -6.606 1.883 7.464 1.00 0.00 O ATOM 224 CB LYS A 14 -4.721 -0.545 7.233 1.00 0.00 C ATOM 225 CG LYS A 14 -4.392 -1.676 8.226 1.00 0.00 C ATOM 226 CD LYS A 14 -4.795 -3.091 7.774 1.00 0.00 C ATOM 227 CE LYS A 14 -4.244 -4.183 8.702 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.864 -4.151 10.055 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.781 -1.563 5.179 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.817 -0.689 7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.158 -0.711 6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.376 0.400 7.652 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.319 -1.666 8.418 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.888 -1.461 9.173 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.882 -3.162 7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.432 -3.263 6.761 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.417 -5.160 8.250 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.165 -4.063 8.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.457 -4.908 10.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.678 -3.230 10.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.891 -4.293 9.970 1.00 0.00 H new ATOM 242 N GLY A 15 -6.895 1.357 5.297 1.00 0.00 N ATOM 243 CA GLY A 15 -7.264 2.702 4.837 1.00 0.00 C ATOM 244 C GLY A 15 -6.084 3.681 4.746 1.00 0.00 C ATOM 245 O GLY A 15 -6.288 4.893 4.855 1.00 0.00 O ATOM 0 H GLY A 15 -6.893 0.666 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.732 2.623 3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.012 3.113 5.515 1.00 0.00 H new ATOM 249 N LYS A 16 -4.855 3.171 4.574 1.00 0.00 N ATOM 250 CA LYS A 16 -3.609 3.951 4.489 1.00 0.00 C ATOM 251 C LYS A 16 -2.796 3.526 3.262 1.00 0.00 C ATOM 252 O LYS A 16 -2.139 2.485 3.266 1.00 0.00 O ATOM 253 CB LYS A 16 -2.836 3.803 5.812 1.00 0.00 C ATOM 254 CG LYS A 16 -1.600 4.719 5.864 1.00 0.00 C ATOM 255 CD LYS A 16 -0.843 4.632 7.197 1.00 0.00 C ATOM 256 CE LYS A 16 -1.668 5.192 8.364 1.00 0.00 C ATOM 257 NZ LYS A 16 -0.902 5.169 9.638 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.695 2.167 4.487 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.828 5.010 4.353 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.497 4.038 6.646 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.524 2.766 5.935 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.924 4.454 5.051 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.912 5.750 5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.586 3.593 7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.094 5.183 7.118 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.970 6.215 8.139 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.581 4.608 8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.491 5.554 10.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.636 4.190 9.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.043 5.747 9.537 1.00 0.00 H new ATOM 271 N CYS A 17 -2.867 4.333 2.206 1.00 0.00 N ATOM 272 CA CYS A 17 -2.238 4.081 0.908 1.00 0.00 C ATOM 273 C CYS A 17 -1.881 5.411 0.212 1.00 0.00 C ATOM 274 O CYS A 17 -2.754 6.262 0.018 1.00 0.00 O ATOM 275 CB CYS A 17 -3.230 3.270 0.068 1.00 0.00 C ATOM 276 SG CYS A 17 -2.596 2.732 -1.528 1.00 0.00 S ATOM 0 H CYS A 17 -3.382 5.213 2.230 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.308 3.526 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.535 2.392 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.124 3.871 -0.095 1.00 0.00 H new ATOM 281 N LYS A 18 -0.608 5.595 -0.166 1.00 0.00 N ATOM 282 CA LYS A 18 -0.072 6.848 -0.739 1.00 0.00 C ATOM 283 C LYS A 18 1.078 6.614 -1.724 1.00 0.00 C ATOM 284 O LYS A 18 1.685 5.542 -1.732 1.00 0.00 O ATOM 285 CB LYS A 18 0.345 7.801 0.403 1.00 0.00 C ATOM 286 CG LYS A 18 1.486 7.265 1.287 1.00 0.00 C ATOM 287 CD LYS A 18 1.850 8.276 2.384 1.00 0.00 C ATOM 288 CE LYS A 18 2.996 7.731 3.246 1.00 0.00 C ATOM 289 NZ LYS A 18 3.388 8.695 4.308 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.097 4.863 -0.082 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.867 7.311 -1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.651 8.754 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.524 8.000 1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.186 6.321 1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.362 7.059 0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.143 9.224 1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.979 8.476 3.008 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.692 6.789 3.703 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.857 7.515 2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.165 8.294 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.701 9.585 3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.573 8.881 4.926 1.00 0.00 H new ATOM 303 N GLY A 19 1.364 7.619 -2.555 1.00 0.00 N ATOM 304 CA GLY A 19 2.549 7.684 -3.423 1.00 0.00 C ATOM 305 C GLY A 19 2.696 6.467 -4.351 1.00 0.00 C ATOM 306 O GLY A 19 1.816 6.248 -5.191 1.00 0.00 O ATOM 0 H GLY A 19 0.761 8.436 -2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.497 8.589 -4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.441 7.767 -2.802 1.00 0.00 H new ATOM 310 N PRO A 20 3.762 5.651 -4.222 1.00 0.00 N ATOM 311 CA PRO A 20 3.934 4.460 -5.049 1.00 0.00 C ATOM 312 C PRO A 20 2.825 3.426 -4.808 1.00 0.00 C ATOM 313 O PRO A 20 2.277 2.894 -5.769 1.00 0.00 O ATOM 314 CB PRO A 20 5.326 3.918 -4.704 1.00 0.00 C ATOM 315 CG PRO A 20 5.564 4.408 -3.276 1.00 0.00 C ATOM 316 CD PRO A 20 4.843 5.755 -3.249 1.00 0.00 C ATOM 0 HA PRO A 20 3.858 4.697 -6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.358 2.830 -4.764 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.084 4.298 -5.389 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.155 3.717 -2.539 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.627 4.515 -3.058 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.453 5.969 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.523 6.567 -3.506 1.00 0.00 H new ATOM 324 N LEU A 21 2.412 3.183 -3.558 1.00 0.00 N ATOM 325 CA LEU A 21 1.381 2.185 -3.232 1.00 0.00 C ATOM 326 C LEU A 21 0.022 2.566 -3.850 1.00 0.00 C ATOM 327 O LEU A 21 -0.664 1.726 -4.425 1.00 0.00 O ATOM 328 CB LEU A 21 1.297 2.026 -1.695 1.00 0.00 C ATOM 329 CG LEU A 21 1.142 0.586 -1.163 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.002 -0.200 -1.805 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.430 -0.217 -1.342 1.00 0.00 C ATOM 0 H LEU A 21 2.782 3.672 -2.743 1.00 0.00 H new ATOM 0 HA LEU A 21 1.656 1.223 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.197 2.457 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.454 2.616 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 21 0.907 0.714 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.037 -1.201 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.942 0.312 -1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.170 -0.273 -2.879 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.286 -1.226 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.684 -0.266 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.240 0.267 -0.796 1.00 0.00 H new ATOM 343 N LYS A 22 -0.317 3.859 -3.813 1.00 0.00 N ATOM 344 CA LYS A 22 -1.509 4.477 -4.422 1.00 0.00 C ATOM 345 C LYS A 22 -1.551 4.238 -5.935 1.00 0.00 C ATOM 346 O LYS A 22 -2.582 3.813 -6.455 1.00 0.00 O ATOM 347 CB LYS A 22 -1.481 5.974 -4.048 1.00 0.00 C ATOM 348 CG LYS A 22 -2.476 6.906 -4.756 1.00 0.00 C ATOM 349 CD LYS A 22 -3.939 6.606 -4.425 1.00 0.00 C ATOM 350 CE LYS A 22 -4.338 6.866 -2.961 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.362 8.315 -2.620 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.264 4.545 -3.331 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.425 4.025 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.652 6.055 -2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.476 6.349 -4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.254 7.937 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.332 6.826 -5.834 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.574 7.210 -5.072 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.144 5.562 -4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.323 6.437 -2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.638 6.353 -2.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.636 8.433 -1.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.417 8.722 -2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.050 8.803 -3.228 1.00 0.00 H new ATOM 365 N LEU A 23 -0.423 4.444 -6.616 1.00 0.00 N ATOM 366 CA LEU A 23 -0.269 4.211 -8.057 1.00 0.00 C ATOM 367 C LEU A 23 -0.332 2.715 -8.430 1.00 0.00 C ATOM 368 O LEU A 23 -0.967 2.354 -9.422 1.00 0.00 O ATOM 369 CB LEU A 23 1.052 4.869 -8.503 1.00 0.00 C ATOM 370 CG LEU A 23 1.364 4.761 -10.009 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.307 5.446 -10.879 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.716 5.416 -10.298 1.00 0.00 C ATOM 0 H LEU A 23 0.430 4.785 -6.173 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.107 4.663 -8.588 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.025 5.924 -8.229 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.871 4.416 -7.945 1.00 0.00 H new ATOM 0 HG LEU A 23 1.374 3.699 -10.256 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.576 5.340 -11.930 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.664 4.983 -10.704 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.255 6.504 -10.623 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.937 5.340 -11.363 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.681 6.466 -10.009 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.495 4.909 -9.729 1.00 0.00 H new ATOM 384 N VAL A 24 0.283 1.842 -7.627 1.00 0.00 N ATOM 385 CA VAL A 24 0.323 0.378 -7.832 1.00 0.00 C ATOM 386 C VAL A 24 -1.052 -0.269 -7.618 1.00 0.00 C ATOM 387 O VAL A 24 -1.480 -1.115 -8.404 1.00 0.00 O ATOM 388 CB VAL A 24 1.359 -0.248 -6.869 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.329 -1.782 -6.823 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.785 0.164 -7.254 1.00 0.00 C ATOM 0 H VAL A 24 0.784 2.136 -6.789 1.00 0.00 H new ATOM 0 HA VAL A 24 0.614 0.190 -8.866 1.00 0.00 H new ATOM 0 HB VAL A 24 1.079 0.132 -5.886 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.085 -2.140 -6.125 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.345 -2.117 -6.495 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.535 -2.180 -7.817 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.494 -0.289 -6.561 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.000 -0.175 -8.267 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.875 1.249 -7.207 1.00 0.00 H new ATOM 400 N CYS A 25 -1.737 0.124 -6.544 1.00 0.00 N ATOM 401 CA CYS A 25 -2.901 -0.571 -5.985 1.00 0.00 C ATOM 402 C CYS A 25 -4.254 0.087 -6.324 1.00 0.00 C ATOM 403 O CYS A 25 -5.316 -0.491 -6.059 1.00 0.00 O ATOM 404 CB CYS A 25 -2.648 -0.633 -4.478 1.00 0.00 C ATOM 405 SG CYS A 25 -3.786 -1.630 -3.506 1.00 0.00 S ATOM 0 H CYS A 25 -1.490 0.963 -6.020 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.995 -1.562 -6.428 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.640 -1.015 -4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.669 0.385 -4.088 1.00 0.00 H new ATOM 410 N LYS A 26 -4.216 1.295 -6.908 1.00 0.00 N ATOM 411 CA LYS A 26 -5.374 2.128 -7.301 1.00 0.00 C ATOM 412 C LYS A 26 -6.348 2.347 -6.140 1.00 0.00 C ATOM 413 O LYS A 26 -7.549 2.069 -6.210 1.00 0.00 O ATOM 414 CB LYS A 26 -5.995 1.616 -8.615 1.00 0.00 C ATOM 415 CG LYS A 26 -5.009 1.797 -9.781 1.00 0.00 C ATOM 416 CD LYS A 26 -4.974 3.240 -10.316 1.00 0.00 C ATOM 417 CE LYS A 26 -3.674 3.542 -11.073 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.525 2.724 -12.306 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.329 1.746 -7.133 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.030 3.137 -7.530 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.259 0.563 -8.514 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.918 2.157 -8.824 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.009 1.512 -9.453 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.283 1.121 -10.591 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.825 3.402 -10.978 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.080 3.937 -9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.650 4.599 -11.338 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.824 3.359 -10.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.631 2.968 -12.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.520 1.715 -12.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.320 2.917 -12.949 1.00 0.00 H new ATOM 432 N CYS A 27 -5.748 2.825 -5.053 1.00 0.00 N ATOM 433 CA CYS A 27 -6.386 3.131 -3.769 1.00 0.00 C ATOM 434 C CYS A 27 -7.359 4.331 -3.848 1.00 0.00 C ATOM 435 O CYS A 27 -8.436 4.266 -3.210 1.00 0.00 O ATOM 436 CB CYS A 27 -5.284 3.344 -2.722 1.00 0.00 C ATOM 437 SG CYS A 27 -4.226 1.911 -2.408 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.039 5.335 -4.525 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.747 3.021 -5.041 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.012 2.288 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.656 4.175 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.751 3.643 -1.783 1.00 0.00 H new TER 443 CYS A 27